53303471 -OEChem-04262417563D 60 60 0 0 0 0 0 0 0999 V2000 -3.6573 1.8882 1.2427 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5201 -2.2373 -0.9049 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0958 2.1025 0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6221 -0.5086 -0.3924 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6008 0.0287 0.2172 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9625 0.5175 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4777 -1.2740 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4255 1.3781 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5356 -2.4294 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8454 1.9161 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3796 -3.7940 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5319 0.7913 0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2571 2.8184 -1.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3808 -4.9215 0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1742 0.1917 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1079 0.9897 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2404 0.4779 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7003 0.8080 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3091 1.2755 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7563 1.6815 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9615 -0.5077 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2787 -0.9498 -0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0735 1.2394 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3347 -0.0763 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 -3.2051 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5767 2.1571 1.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2377 -0.3578 -1.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0054 1.1129 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6368 -0.3344 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5433 -1.3131 -1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2826 -1.3709 -1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3788 0.7949 -1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7320 2.2187 -0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4902 -2.4020 1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7550 -2.3086 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9053 2.4817 0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5509 1.0810 -0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4407 -3.8232 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1953 -3.9495 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5887 3.6816 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2747 3.1903 -1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2345 2.2754 -2.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3180 -4.9376 1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2705 -5.8874 0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5535 -4.8109 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0605 -0.8847 0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 2.0694 0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3410 -0.6020 0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1754 2.3553 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5639 2.7096 0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 -1.2115 -0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4565 -2.9562 0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6929 -3.2686 0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8299 -4.1784 -0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7828 2.4848 2.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9592 1.1804 2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3940 2.8823 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6933 -0.9271 -2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2837 0.6984 -1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2576 -0.7469 -1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 22 1 0 0 0 0 2 25 1 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 24 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 2 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 17 19 2 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 49 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 M END > 53303471 > 1.2 > 1 7 15 40 31 25 5 48 3 22 27 2 46 32 45 39 37 47 8 41 14 33 36 9 38 18 28 16 6 29 51 12 53 24 21 30 17 35 34 42 20 44 19 26 23 50 11 13 10 52 43 49 4 > 27 1 -0.57 12 0.62 15 -0.14 16 -0.15 17 -0.15 18 0.03 19 -0.18 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.08 25 0.28 26 0.28 27 0.28 3 -0.36 4 -0.36 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 6 0.3 7 0.3 > 13 > 7 1 1 acceptor 1 13 hydrophobe 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 18 20 21 22 23 24 rings > 27 > 0 > 0 > 2 > 0 > 0 > 1 > 1 > 032D58AF00000001 > 83.4902 > 35.531 > 10391435 84 18342735247579096216 10835480 77 18343298188816475969 11315181 36 17489588987548596961 11796584 16 18410011043930727339 12107183 9 17623866625567270488 14461889 52 18200307853334338698 15183329 4 18341051822315410817 15361156 5 17895770580801031964 15419008 91 18340190981788899049 19958102 18 18337672984866380141 21315759 40 14117518727077286700 21315764 119 18335702720027013605 23559900 14 18272645801167788929 249057 3 18407479960333502469 4073 2 18410578426284954538 4403749 210 18128245877649000894 4874694 18 18341884199561356746 5104073 3 18130795546640783330 6009941 240 18411417328119174239 6431902 208 18269274749766750679 6698420 124 18342465790791350577 > 527.19 24.93 4.27 1.17 7 6.36 -0.11 -9.31 -6.21 6.97 0.54 -0.28 -0.44 4.15 > 1048.994 > 314.2 > 2 5 10 $$$$